(2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine

C15H22F3NS — CID 90210512

IUPAC(2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine
SMILESC[C@@H](N)CCc1cc(SC(F)(F)F)cc(C(C)(C)C)c1
InChIInChI=1S/C15H22F3NS/c1-10(19)5-6-11-7-12(14(2,3)4)9-13(8-11)20-15(16,17)18/h7-10H,5-6,19H2,1-4H3/t10-/m1/s1
InChIKeyHGAKXYRJCMDBET-SNVBAGLBSA-N
MW305.41 g/mol
LogP4.88
Rot. Bonds4

About (2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine

(2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine (PubChem CID 90210512) has the molecular formula C15H22F3NS and a molecular weight of 305.41 g/mol. Its IUPAC name is (2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine
PubChem CID90210512
Molecular FormulaC15H22F3NS
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC Name(2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine
SMILESC[C@@H](N)CCc1cc(SC(F)(F)F)cc(C(C)(C)C)c1
InChIInChI=1S/C15H22F3NS/c1-10(19)5-6-11-7-12(14(2,3)4)9-13(8-11)20-15(16,17)18/h7-10H,5-6,19H2,1-4H3/t10-/m1/s1
InChIKeyHGAKXYRJCMDBET-SNVBAGLBSA-N
XLogP4.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine?
The IUPAC name of (2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine (CID 90210512) is (2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine.
What is the SMILES notation for (2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine?
The canonical SMILES for (2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine is C[C@@H](N)CCc1cc(SC(F)(F)F)cc(C(C)(C)C)c1.
What is the InChIKey of (2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine?
The InChIKey is HGAKXYRJCMDBET-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H22F3NS/c1-10(19)5-6-11-7-12(14(2,3)4)9-13(8-11)20-15(16,17)18/h7-10H,5-6,19H2,1-4H3/t10-/m1/s1.
What are the key properties of (2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine?
(2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine has a molecular weight of 305.41 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]butan-2-amine is sourced from PubChem (CID 90210512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).